(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid

C9H16N2O3 — CID 141116569

IUPAC(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid
SMILESCN(C)CCC/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C9H16N2O3/c1-11(2)5-3-4-7(9(10)14)6-8(12)13/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/b7-6-
InChIKeyRUURLRYNSIVZOO-SREVYHEPSA-N
MW200.24 g/mol
LogP-0.18
Rot. Bonds6

About (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid

(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid (PubChem CID 141116569) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid
PubChem CID141116569
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid
SMILESCN(C)CCC/C(=C/C(=O)O)C(N)=O
InChIInChI=1S/C9H16N2O3/c1-11(2)5-3-4-7(9(10)14)6-8(12)13/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/b7-6-
InChIKeyRUURLRYNSIVZOO-SREVYHEPSA-N
XLogP-0.18
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
5-(dimethylamino)-2-methylidenepentanamide
CID 18359659
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336
3-[bis[3-(dimethylamino)propyl]amino]propanamide
CID 3097429
1-amino-5-(dimethylamino)pentan-2-one
CID 160666073
16-(dimethylamino)-2-methylidenehexadecanamide
CID 23169563
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957
6-(dimethylamino)hexane-2,3-dione
CID 164832237
4-(dimethylamino)butanethioamide;hydrochloride
CID 18941076
4-(dimethylamino)-N'-hydroxybutanimidamide
CID 74314081
5-(dimethylamino)pentan-2-one;ethane;methane
CID 153399889
1-[3-[bis[3-[bis[6-(dimethylamino)-3-oxohexyl]amino]propyl]amino]propyl-[6-(dimethylamino)-3-oxohexyl]amino]-6-(dimethylamino)hexan-3-one
CID 165064162

Frequently Asked Questions

What is the IUPAC name of (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid?
The IUPAC name of (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid (CID 141116569) is (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid.
What is the SMILES notation for (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid?
The canonical SMILES for (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid is CN(C)CCC/C(=C/C(=O)O)C(N)=O.
What is the InChIKey of (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid?
The InChIKey is RUURLRYNSIVZOO-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-11(2)5-3-4-7(9(10)14)6-8(12)13/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,13)/b7-6-.
What are the key properties of (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid?
(Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-carbamoyl-6-(dimethylamino)hex-2-enoic acid is sourced from PubChem (CID 141116569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).